• Title of article

    Bis[2-(4,5-di­phenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II) dihydrate: crystal structure and Hirshfeld surface analysis

  • Author/Authors

    Chettri, Sailesh Department of Chemistry, India , Brahman, Dhiraj Department of Chemistry, India , Sinha, Biswajit Department of Chemistry - University of North Bengal, India , Jotani, Mukesh M. Department of Physics - Bhavan's Sheth R. A. College of Science, India , Tiekink, Edward R. T. Research Centre for Crystalline Materials - School of Science and Technology - Sunway University, Malaysia

  • Pages
    17
  • From page
    1
  • To page
    17
  • Abstract
    The crystal and mol­ecular structures of the title CuII complex, isolated as a dihydrate, [Cu(C21H14N3O3)2]·2H2O, reveals a highly distorted coordination geometry inter­mediate between square-planar and tetra­hedral defined by an N2O2 donor set derived from two mono-anionic bidentate ligands. Furthermore, each six-membered chelate ring adopts an envelope conformation with the Cu atom being the flap. In the crystal, imidazolyl-amine-N—H⋯O(water), water-O—H⋯O(coordinated, nitro and water), phenyl-C—H⋯O(nitro) and π(imidazol­yl)–π(nitro­benzene) [inter-centroid distances = 3.7452 (14) and 3.6647 (13) Å] contacts link the components into a supra­molecular layer lying parallel to (101). The connections between layers forming a three-dimensional architecture are of the types nitro­benzene-C—H⋯O(nitro) and phenyl-C—H⋯π(phen­yl). The distorted coordination geometry for the CuII atom is highlighted in an analysis of the Hirshfeld surface calculated for the metal centre alone. The significance of the inter­molecular contacts is also revealed in a study of the calculated Hirshfeld surfaces; the dominant contacts in the crystal are H⋯H (41.0%), O⋯H/H⋯O (27.1%) and C⋯H/H⋯C (19.6%).
  • Keywords
    crystal structure , copper(II) , coordination complex , Hirshfeld surface analysis , computational chemistry
  • Journal title
    Acta Crystallographica Section E: Crystallographic Communications
  • Serial Year
    2019
  • Record number

    2624831